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CAS Num: 015103-33-0
SMILES : O=C(OCC(C(=CC(C12)C1(C)C)C)C2)C
CHEM : Bicyclo[4.1.0]hept-4-ene-3-methanol, 4,7,7-trimethyl-, acetate
MOL FOR: C13 H20 O2
MOL WT : 208.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 254.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0125 (Modified Grain method)
VP (Pa, 25 deg C) : 1.66 (Modified Grain method)
Subcooled liquid VP: 0.0214 mm Hg (25 deg C, Mod-Grain method)
: 2.86 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.971
log Kow used: 4.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.549 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.02E-004 atm-m3/mole (6.10E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.892E-004 atm-m3/mole (6.983E+001 Pa-m3/mole)
VP: 0.0125 mm Hg (source: MPBPVP)
WS: 4.97 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.57 (KowWin est)
Log Kaw used: -1.609 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.179
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6386
Biowin2 (Non-Linear Model) : 0.9174
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6669 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6227 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6181
Biowin6 (MITI Non-Linear Model): 0.4357
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3062
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.85 Pa (0.0214 mm Hg)
Log Koa (Koawin est ): 6.179
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.05E-006
Octanol/air (Koa) model: 3.71E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.8E-005
Mackay model : 8.41E-005
Octanol/air (Koa) model: 2.97E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.7298 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.369 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.1E-005 (Junge-Pankow, Mackay avg)
2.97E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 818.7 L/kg (MCI method)
Log Koc: 2.913 (MCI method)
Koc : 2440 L/kg (Kow method)
Log Koc: 3.387 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.587E-002 L/mol-sec
Kb Half-Life at pH 8: 121.782 days
Kb Half-Life at pH 7: 3.334 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.682 (BCF = 480.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1592 days (HL = 1.443 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.717 (BCF = 521.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.719 (BAF = 523.3)
log Kow used: 4.57 (estimated)
Volatilization from Water:
Henry LC: 0.000602 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.876 hours
Half-Life from Model Lake : 152.4 hours (6.35 days)
Removal In Wastewater Treatment:
Total removal: 64.82 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 56.01 percent
Total to Air: 8.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0587 0.518 1000
Water 13 900 1000
Soil 86.3 1.8e+003 1000
Sediment 0.589 8.1e+003 0
Persistence Time: 738 hr